Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
546524 | 2lib RC | 17887 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lib
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 24.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 4.783
_Stereo_assign_list.Total_e_high_states 18.127
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 DG Q2' 5 yes 100.0 83.5 2.498 2.990 0.492 7 0 yes 0.627 0 1
1 2 DT Q2' 8 no 100.0 100.0 0.589 0.589 0.000 6 0 no 0.000 0 0
1 3 DC Q2' 24 no 100.0 57.3 0.207 0.361 0.154 2 0 no 0.393 0 0
1 3 DC Q4 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 DC Q2' 11 no 100.0 99.9 0.480 0.480 0.000 5 0 no 0.018 0 0
1 4 DC Q4 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 DG Q2' 4 no 100.0 61.4 0.611 0.994 0.383 7 0 yes 0.585 0 1
1 7 DG Q2' 17 no 100.0 100.0 0.459 0.459 0.000 4 0 no 0.006 0 0
1 8 DA Q2' 1 no 100.0 2.1 0.014 0.656 0.642 9 0 yes 0.795 0 1
1 9 DC Q2' 3 yes 100.0 28.3 0.362 1.282 0.919 8 0 yes 0.873 0 1
1 9 DC Q4 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 DG Q2' 7 yes 100.0 94.5 2.605 2.755 0.150 6 0 no 0.363 0 0
2 1 DC Q2' 16 no 100.0 92.1 0.126 0.137 0.011 4 0 no 0.104 0 0
2 2 DG Q2' 6 no 100.0 5.2 0.071 1.377 1.306 6 0 yes 0.734 0 3
2 3 DT Q2' 10 no 100.0 100.0 0.346 0.346 0.000 5 0 no 0.000 0 0
2 4 DC Q2' 15 no 100.0 4.2 0.027 0.649 0.622 4 0 yes 0.791 0 1
2 4 DC Q4 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 DC Q2' 2 no 100.0 85.6 0.568 0.664 0.095 8 0 no 0.300 0 0
2 5 DC Q4 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 DT Q2' 9 no 100.0 99.7 2.978 2.986 0.008 5 0 no 0.089 0 0
2 7 DG Q2' 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 DG Q2' 20 no 100.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
2 9 DA Q2' 13 yes 100.0 100.0 0.816 0.816 0.000 4 0 no 0.000 0 0
2 10 DC Q2' 12 yes 100.0 100.0 0.571 0.571 0.000 4 0 no 0.000 0 0
2 10 DC Q4 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_